7-benzyl-5-(4-fluorophenyl)sulfonyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

C25H19FN4O3S — CID 3727688

IUPAC7-benzyl-5-(4-fluorophenyl)sulfonyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
SMILES[H]/N=c1\c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccccc1
InChIInChI=1S/C25H19FN4O3S/c1-16-6-5-13-29-23(16)28-24-20(25(29)31)14-21(34(32,33)19-11-9-18(26)10-12-19)22(27)30(24)15-17-7-3-2-4-8-17/h2-14,27H,15H2,1H3/b27-22+
InChIKeyQEEBHQBGAQFVHP-HPNDGRJYSA-N
MW474.52 g/mol
LogP3.46
Rot. Bonds4

About 7-benzyl-5-(4-fluorophenyl)sulfonyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

7-benzyl-5-(4-fluorophenyl)sulfonyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 3727688) has the molecular formula C25H19FN4O3S and a molecular weight of 474.52 g/mol. Its IUPAC name is 7-benzyl-5-(4-fluorophenyl)sulfonyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

Compound Name7-benzyl-5-(4-fluorophenyl)sulfonyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID3727688
Molecular FormulaC25H19FN4O3S
Molecular Weight474.52 g/mol
Exact Mass474.12
IUPAC Name7-benzyl-5-(4-fluorophenyl)sulfonyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
SMILES[H]/N=c1\c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccccc1
InChIInChI=1S/C25H19FN4O3S/c1-16-6-5-13-29-23(16)28-24-20(25(29)31)14-21(34(32,33)19-11-9-18(26)10-12-19)22(27)30(24)15-17-7-3-2-4-8-17/h2-14,27H,15H2,1H3/b27-22+
InChIKeyQEEBHQBGAQFVHP-HPNDGRJYSA-N
XLogP3.46
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

7-benzyl-N-[(4-fluorophenyl)methyl]-6-imino-11-methyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3879041
5-(4-chlorophenyl)sulfonyl-6-imino-7-(3-methoxypropyl)-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3744526
7-hexyl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3370554
7-ethyl-5-(4-fluorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 664737
7-butan-2-yl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3305782
6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 661708
5-(4-bromophenyl)sulfonyl-7-[(2R)-butan-2-yl]-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 98162451
5-(4-bromophenyl)sulfonyl-6-imino-11-methyl-7-[[(2R)-oxolan-2-yl]methyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 98168042
7-benzyl-6-imino-11-methyl-2-oxo-N-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3743585
7-cyclopentyl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 1390052
5-(4-bromophenyl)sulfonyl-7-cyclopentyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 5172332
7-cyclohexyl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 1393058

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-5-(4-fluorophenyl)sulfonyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The IUPAC name of 7-benzyl-5-(4-fluorophenyl)sulfonyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 3727688) is 7-benzyl-5-(4-fluorophenyl)sulfonyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.
What is the SMILES notation for 7-benzyl-5-(4-fluorophenyl)sulfonyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The canonical SMILES for 7-benzyl-5-(4-fluorophenyl)sulfonyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is [H]/N=c1\c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3cccc(C)c3nc2n1Cc1ccccc1.
What is the InChIKey of 7-benzyl-5-(4-fluorophenyl)sulfonyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is QEEBHQBGAQFVHP-HPNDGRJYSA-N. The full InChI is InChI=1S/C25H19FN4O3S/c1-16-6-5-13-29-23(16)28-24-20(25(29)31)14-21(34(32,33)19-11-9-18(26)10-12-19)22(27)30(24)15-17-7-3-2-4-8-17/h2-14,27H,15H2,1H3/b27-22+.
What are the key properties of 7-benzyl-5-(4-fluorophenyl)sulfonyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
7-benzyl-5-(4-fluorophenyl)sulfonyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 474.52 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-5-(4-fluorophenyl)sulfonyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 3727688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).